2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 30959
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(n(nc1C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C8H12N2O2/c1-5-7(4-8(11)12)6(2)10(3)9-5/h4H2,1-3H3,(H,11,12)
• InChIKey: CHXWPRZFNRRXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: (trimethylpyrazol-4-yl)acetic acid
• Synonyms: 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid; (1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid; (1,3,5-Trimethyl-1H-pyrazol-4-yl)-acetic acid

Database IDs

• CAS Number: 70598-03-7
• MDL Number: MFCD08444355
• PubChem SID: 160994266
• PubChem CID: 16227249

CALCULATED PROPERTIES

• Acid pKa: 4.246612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.031683
• LogD (pH = 7.4): -2.7171106
• Log P: 0.014963384
• Molar Refractivity: 56.0102 cm^3
• Polarizability: 16.661749 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -0.033

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%